Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.DPN1 Overall Status: Residue type DPN not supported. 1.P2 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 171.376(S) CA :: 59.788 CB :: 29.698 CG :: 24.225 CD :: 47.211 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.243 HB2 :: 1.683 HB3 :: 1.767 HG2 :: 1.416 HG3 :: 1.686 HD2 :: 2.696 HD3 :: 3.467 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.69 G 0.3 C Shift Assignments>> C :: 170.234 CA :: 50.702 CB :: 28.575 CG :: 25.104 CD :: 41.078 CZ :: 157.197 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.143 HA :: 4.409 HB2 :: 1.519 HB3 :: 1.704 HG2 :: 1.547 HG3 :: 1.547 HD2 :: 3.087 HD3 :: 3.087 HE :: 7.589 HH11 :: 6.945 HH12 :: 6.945 HH21 :: 7.337 HH22 :: 7.337 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.799 NE :: 84.80 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.99 C Shift Assignments>> C :: 172.581 CA :: 60.162 CB :: 29.589 CG :: 25.012 CD :: 47.242 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.294 HB2 :: 1.836 HB3 :: 2.053 HG2 :: 1.811 HG3 :: 1.942 HD2 :: 3.525 HD3 :: 3.614 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.2 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.705 CA :: 42.496 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.254 HA2 :: 3.685 HA3 :: 3.757 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.764 Ave N Shift Values>> N :: 109.67(3.87) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 R 0.2 D 0.14 F 0.1 Y 0.06 I 0.02 G 0.01 N 0.01 C Shift Assignments>> C :: 169.687 CA :: 42.485 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.033 HA2 :: 3.750 HA3 :: 3.750 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.868 Ave N Shift Values>> N :: 109.67(3.87) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 R 0.16 D 0.15 F 0.11 Y 0.07 I 0.02 N 0.01 G 0.01 C Shift Assignments>> C :: 169.559 CA :: 42.383 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.152 HA2 :: 3.750 HA3 :: 3.750 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.587 Ave N Shift Values>> N :: 109.67(3.87) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 D 0.16 R 0.16 F 0.11 Y 0.07 I 0.02 N 0.01 G 0.01 C Shift Assignments>> C :: 169.183 CA :: 42.357 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.099 HA2 :: 3.754 HA3 :: 3.754 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.475 Ave N Shift Values>> N :: 109.67(3.87) 1.N9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.87 G 0.12 C Shift Assignments>> C :: 171.831 CA :: 50.235 CB :: 37.598 CG :: 172.106(S) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.165 HA :: 4.549 HB2 :: 2.461 HB3 :: 2.566 HD21 :: 6.944 HD22 :: 7.434 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.947 ND2 :: 110.535 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 R 0.26 D 0.12 F 0.09 Y 0.05 I 0.02 G 0.02 C Shift Assignments>> C :: 169.222 CA :: 42.656 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.155 HA2 :: 3.630 HA3 :: 3.713 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.940 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 G 0.4 C Shift Assignments>> C :: 170.795 CA :: 49.962 CB :: 36.293 CG :: 172.180(S) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.115 HA :: 4.541 HB2 :: 2.435 HB3 :: 2.657 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.557 Ave N Shift Values>> N :: 120.65(3.86) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 170.962 CA :: 54.303 CB :: 37.687 CG :: 138.031 CD1 :: 129.737 CD2 :: 129.737 CE1 :: 128.469 CE2 :: 128.469 CZ :: 126.718 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.793 HA :: 4.463 HB2 :: 2.807 HB3 :: 3.013 HD1 :: 7.199 HD2 :: 7.199 HE1 :: 7.234 HE2 :: 7.234 HZ :: 7.171 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.750 Ave N Shift Values>> N :: 120.45(4.18) 1.E13 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.95 G 0.04 C Shift Assignments>> C :: 171.298 CA :: 52.061 CB :: 28.095 CG :: 30.759(S) CD :: 174.447(S) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.970 HA :: 4.298 HB2 :: 1.710 HB3 :: 1.849 HG2 :: 2.173 HG3 :: 2.229 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 116.727 Ave N Shift Values>> N :: 120.67(3.48) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 170.427 CA :: 55.079 CB :: 36.632 CG1 :: 24.737 CG2 :: 15.360 CD1 :: 11.240 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.023 HA :: 4.323 HB :: 1.744 HG12 :: 1.072 HG13 :: 1.516 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.041 Ave N Shift Values>> N :: 121.46(4.28) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.98 L 0.01 C Shift Assignments>> C :: 172.141 CA :: 59.630 CB :: 29.485 CG :: 24.949 CD :: 47.690 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.346 HB2 :: 1.805 HB3 :: 2.006 HG2 :: 1.900 HG3 :: 1.900 HD2 :: 3.548 HD3 :: 3.750 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E16 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.99 C Shift Assignments>> C :: 171.493 CA :: 52.614 CB :: 27.541 CG :: 30.579(S) CD :: 174.522(S) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.084 HA :: 4.181 HB2 :: 1.737 HB3 :: 1.875 HG2 :: 2.247 HG3 :: 2.291 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.509 Ave N Shift Values>> N :: 120.67(3.48) 1.E17 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.92 G 0.07 C Shift Assignments>> C :: 171.084 CA :: 52.194 CB :: 27.983 CG :: 30.303(S) CD :: 174.489(S) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.805 HA :: 4.207 HB2 :: 1.693 HB3 :: 1.832 HG2 :: 2.164 HG3 :: 2.164 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 116.333 Ave N Shift Values>> N :: 120.67(3.48) 1.Y18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 171.462 CA :: 54.260 CB :: 36.878 CG :: 128.111 CD1 :: 130.481 CD2 :: 130.481 CE1 :: 115.312 CE2 :: 115.312 CZ :: 156.202 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.927 HA :: 4.445 HB2 :: 2.666 HB3 :: 2.916 HD1 :: 7.011 HD2 :: 7.011 HE1 :: 6.620 HE2 :: 6.620 HH :: 9.135 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.250 Ave N Shift Values>> N :: 120.52(4.2) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 G 0.01 C Shift Assignments>> C :: 174.328 CA :: 50.650 CB :: 40.450 CG :: 24.640 CD1 :: 21.731 CD2 :: 23.343 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.103 HA :: 4.223 HB2 :: 1.500 HB3 :: 1.540 HG :: 1.629 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 HD21 :: 0.885 HD22 :: 0.885 HD23 :: 0.885 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.454 Ave N Shift Values>> N :: 121.86(3.9) ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 4 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 4 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 18 #Suspicious: 0 C Shift Results: #Consistent: 75 #Duplicate: 0 #Unknown: 0 #Suspicious: 9 #Anomalous: 0 H Shift Results: #Consistent: 117 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 17 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 Typing: Mistyped 1.P2 C = 171.376(S), Expected = 176.75, Std = 1.5100, ChiSquare = 3.7235e-04 1.N9 CG = 172.106(S), Expected = 176.76, Std = 1.3800, ChiSquare = 7.4499e-04 1.D11 CG = 172.180(S), Expected = 179.17, Std = 1.7900, ChiSquare = 9.4215e-05 1.E13 Typing: Mistyped 1.E13 CG = 30.759(S), Expected = 36.11, Std = 1.1900, ChiSquare = 6.9036e-06 1.E13 CD = 174.447(S), Expected = 182.40, Std = 1.7800, ChiSquare = 7.8963e-06 1.E16 Typing: Mistyped 1.E16 CG = 30.579(S), Expected = 36.11, Std = 1.1900, ChiSquare = 3.3533e-06 1.E16 CD = 174.522(S), Expected = 182.40, Std = 1.7800, ChiSquare = 9.6067e-06 1.E17 Typing: Mistyped 1.E17 CG = 30.303(S), Expected = 36.11, Std = 1.1900, ChiSquare = 1.0618e-06 1.E17 CD = 174.489(S), Expected = 182.40, Std = 1.7800, ChiSquare = 8.8145e-06